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261380-17-0 molecular structure
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(2R)-3-(5-bromo-2-methoxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38994
Molecular Formular: C15H20BrNO5
Molecular Mass: 374.227
Monoisotopic Mass: 373.05248475
SMILES and InChIs

SMILES:
c1cc(c(cc1Br)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OC
Canonical SMILES:
COc1ccc(cc1C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Br
InChI:
InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey:
YRKQEACMEPBJKP-LLVKDONJSA-N

Cite this record

CBID:38994 http://www.chembase.cn/molecule-38994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(5-bromo-2-methoxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(5-bromo-2-methoxyphenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-5-bromo-2-methoxy-D-phenylalanine
CAS Number
261380-17-0
MDL Number
MFCD01320878
PubChem SID
161002301
PubChem CID
2734479

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2734479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1067042  H Acceptors
H Donor LogD (pH = 5.5) 0.81637985 
LogD (pH = 7.4) -0.27967465  Log P 3.1807938 
Molar Refractivity 84.0753 cm3 Polarizability 32.944126 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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